# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:42:57 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: (3S)-4-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 IH6  IH6  (3S)-4-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide  ligand  48  26  .  2021-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IH6
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 IH6  C1    C  CH3   0  -0.821   8.5309  -2.2591   0.3801
 IH6  C2    C  CSP   0   0.002   7.2772  -1.5432   0.5467
 IH6  C3    C  CSP   0   0.133   6.2401  -0.9499   0.6793
 IH6  C4    C  CH2   0  -0.398   4.9984  -0.2177   0.8640
 IH6  O1    O  O2    0  -0.459   4.2031  -0.4011  -0.3016
 IH6  C5    C  CR6   0   0.411   3.0205   0.2218  -0.3721
 IH6  C6    C  CR16  0  -0.375   2.3010   0.0375  -1.5582
 IH6  C7    C  CR16  0  -0.231   1.0772   0.6523  -1.7316
 IH6  C8    C  CR6   0  -0.222   0.5549   1.4479  -0.7161
 IH6  C9    C  CR16  0  -0.205   1.2653   1.6392   0.4601
 IH6  C10   C  CR16  0  -0.363   2.4941   1.0273   0.6382
 IH6  S1    S  S     0   1.387  -1.0473   2.1629  -0.8883
 IH6  O2    O  OS    0  -0.648  -1.4552   2.0094  -2.2754
 IH6  O3    O  OS    0  -0.647  -1.0277   3.4879  -0.2931
 IH6  N1    N  N     0  -0.573  -2.0829   1.2396   0.0265
 IH6  C11   C  CH2   0  -0.281  -2.1093   1.4812   1.4759
 IH6  C12   C  CH2   0  -0.573  -3.4699   1.1578   2.0557
 IH6  S2    S  S2    0   0.010  -3.9475  -0.5595   1.7639
 IH6  C13   C  CT    0  -0.218  -3.7691  -0.5848  -0.0513
 IH6  C14   C  CH1   0  -0.201  -2.3636  -0.1063  -0.4759
 IH6  C15   C  C     0   0.554  -1.2433  -1.0875  -0.1211
 IH6  O4    O  O     0  -0.437  -0.7746  -1.2147   0.9924
 IH6  N2    N  NH1   0  -0.372  -0.7974  -1.7680  -1.1915
 IH6  O5    O  OH1   0  -0.535   0.1976  -2.6817  -1.0620
 IH6  C16   C  CH3   0  -0.694  -3.9875  -2.0323  -0.4809
 IH6  C17   C  CH3   0  -0.663  -4.8175   0.3058  -0.7129
 IH6  H11   H  HCH3  0   0.272   9.3131  -1.8185   0.9982
 IH6  H12   H  HCH3  0   0.270   8.4286  -3.3065   0.6632
 IH6  H13   H  HCH3  0   0.272   8.8642  -2.2207  -0.6570
 IH6  H41   H  HCH2  0   0.272   4.4707  -0.5843   1.7508
 IH6  H42   H  HCH2  0   0.272   5.2094   0.8454   1.0217
 IH6  H6    H  HCR6  0   0.294   2.7266  -0.5623  -2.3531
 IH6  H7    H  HCR6  0   0.295   0.5456   0.5161  -2.6629
 IH6  H9    H  HCR6  0   0.288   0.8801   2.2694   1.2511
 IH6  H10   H  HCR6  0   0.303   3.0235   1.1962   1.5653
 IH6  H111  H  HCH2  0   0.260  -1.3379   0.9097   1.9912
 IH6  H112  H  HCH2  0   0.279  -1.9207   2.5388   1.6455
 IH6  H121  H  HCH2  0   0.294  -3.4307   1.2906   3.1371
 IH6  H122  H  HCH2  0   0.272  -4.2304   1.8354   1.6672
 IH6  H14   H  HCH1  0   0.304  -2.4258  -0.0268  -1.5643
 IH6  HN2   H  HNH1  0   0.418  -1.1737  -1.6697  -2.1234
 IH6  HO5   H  HOH1  0   0.471   1.0283  -2.1857  -1.1288
 IH6  H161  H  HCH3  0   0.261  -5.0111  -2.3357  -0.2600
 IH6  H162  H  HCH3  0   0.274  -3.8407  -2.1360  -1.5577
 IH6  H163  H  HCH3  0   0.268  -3.3211  -2.7303   0.0260
 IH6  H171  H  HCH3  0   0.256  -4.6894   1.3583  -0.4660
 IH6  H172  H  HCH3  0   0.265  -4.7507   0.2155  -1.7997
 IH6  H173  H  HCH3  0   0.260  -5.8178   0.0022  -0.4072

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 IH6  C1   C2    single    1.453  0.020  1.453
 IH6  C1   H11   single    0.970  0.020  1.090
 IH6  C1   H12   single    0.970  0.020  1.090
 IH6  C1   H13   single    0.970  0.020  1.090
 IH6  C2   C3    triple    1.202  0.020  1.202
 IH6  C3   C4    single    1.453  0.020  1.453
 IH6  C4   O1    single    1.423  0.020  1.423
 IH6  C4   H41   single    0.970  0.020  1.090
 IH6  C4   H42   single    0.970  0.020  1.090
 IH6  O1   C5    single    1.338  0.020  1.338
 IH6  C5   C6    aromatic  1.399  0.020  1.399
 IH6  C5   C10   aromatic  1.395  0.020  1.395
 IH6  C6   C7    aromatic  1.381  0.020  1.381
 IH6  C6   H6    single    0.930  0.020  1.080
 IH6  C7   C8    aromatic  1.392  0.020  1.392
 IH6  C7   H7    single    0.930  0.020  1.080
 IH6  C8   C9    aromatic  1.387  0.020  1.387
 IH6  C8   S1    single    1.763  0.020  1.763
 IH6  C9   C10   aromatic  1.384  0.020  1.384
 IH6  C9   H9    single    0.930  0.020  1.080
 IH6  C10  H10   single    0.930  0.020  1.080
 IH6  S1   O2    double    1.454  0.020  1.454
 IH6  S1   O3    double    1.453  0.020  1.453
 IH6  S1   N1    single    1.662  0.020  1.662
 IH6  N1   C11   single    1.470  0.020  1.470
 IH6  N1   C14   single    1.464  0.020  1.464
 IH6  C11  C12   single    1.514  0.020  1.514
 IH6  C11  H111  single    0.970  0.020  1.090
 IH6  C11  H112  single    0.970  0.020  1.090
 IH6  C12  S2    single    1.806  0.020  1.806
 IH6  C12  H121  single    0.970  0.020  1.090
 IH6  C12  H122  single    0.970  0.020  1.090
 IH6  S2   C13   single    1.824  0.020  1.824
 IH6  C13  C14   single    1.544  0.020  1.544
 IH6  C13  C16   single    1.526  0.020  1.526
 IH6  C13  C17   single    1.526  0.020  1.526
 IH6  C14  C15   single    1.531  0.020  1.531
 IH6  C14  H14   single    0.970  0.020  1.090
 IH6  C15  O4    double    1.215  0.020  1.215
 IH6  C15  N2    single    1.345  0.020  1.345
 IH6  N2   O5    single    1.357  0.020  1.357
 IH6  N2   HN2   single    0.860  0.020  1.020
 IH6  O5   HO5   single    0.850  0.020  0.980
 IH6  C16  H161  single    0.970  0.020  1.090
 IH6  C16  H162  single    0.970  0.020  1.090
 IH6  C16  H163  single    0.970  0.020  1.090
 IH6  C17  H171  single    0.970  0.020  1.090
 IH6  C17  H172  single    0.970  0.020  1.090
 IH6  C17  H173  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 IH6  H13   C1   H12   108.04  3.000
 IH6  H13   C1   H11   107.81  3.000
 IH6  H12   C1   H11   107.97  3.000
 IH6  H13   C1   C2    110.83  3.000
 IH6  H12   C1   C2    111.27  3.000
 IH6  H11   C1   C2    110.79  3.000
 IH6  C3    C2   C1    180.00  3.000
 IH6  C4    C3   C2    180.00  3.000
 IH6  H42   C4   H41   107.53  3.000
 IH6  H42   C4   O1    110.53  3.000
 IH6  H41   C4   O1    110.54  3.000
 IH6  H42   C4   C3    110.04  3.000
 IH6  H41   C4   C3    110.24  3.000
 IH6  O1    C4   C3    107.96  3.000
 IH6  C5    O1   C4    118.48  3.000
 IH6  C10   C5   C6    119.72  3.000
 IH6  C10   C5   O1    124.33  3.000
 IH6  C6    C5   O1    115.95  3.000
 IH6  H6    C6   C7    120.19  3.000
 IH6  H6    C6   C5    119.54  3.000
 IH6  C7    C6   C5    120.23  3.000
 IH6  H7    C7   C8    121.07  3.000
 IH6  H7    C7   C6    119.21  3.000
 IH6  C8    C7   C6    119.71  3.000
 IH6  S1    C8   C9    119.49  3.000
 IH6  S1    C8   C7    120.11  3.000
 IH6  C9    C8   C7    120.35  3.000
 IH6  H9    C9   C10   118.64  3.000
 IH6  H9    C9   C8    121.18  3.000
 IH6  C10   C9   C8    120.18  3.000
 IH6  H10   C10  C9    118.43  3.000
 IH6  H10   C10  C5    121.77  3.000
 IH6  C9    C10  C5    119.80  3.000
 IH6  N1    S1   O3    106.84  3.000
 IH6  N1    S1   O2    106.96  3.000
 IH6  O3    S1   O2    119.41  3.000
 IH6  N1    S1   C8    106.69  3.000
 IH6  O3    S1   C8    108.52  3.000
 IH6  O2    S1   C8    107.78  3.000
 IH6  C14   N1   C11   119.09  3.000
 IH6  C14   N1   S1    116.19  3.000
 IH6  C11   N1   S1    117.56  3.000
 IH6  H112  C11  H111  108.27  3.000
 IH6  H112  C11  C12   107.68  3.000
 IH6  H111  C11  C12   110.07  3.000
 IH6  H112  C11  N1    108.09  3.000
 IH6  H111  C11  N1    111.56  3.000
 IH6  C12   C11  N1    111.02  3.000
 IH6  H122  C12  H121  107.63  3.000
 IH6  H122  C12  S2    110.42  3.000
 IH6  H121  C12  S2    106.59  3.000
 IH6  H122  C12  C11   110.96  3.000
 IH6  H121  C12  C11   108.75  3.000
 IH6  S2    C12  C11   112.26  3.000
 IH6  C13   S2   C12    98.52  3.000
 IH6  C17   C13  C16   109.46  3.000
 IH6  C17   C13  C14   108.98  3.000
 IH6  C16   C13  C14   110.30  3.000
 IH6  C17   C13  S2    110.86  3.000
 IH6  C16   C13  S2    106.23  3.000
 IH6  C14   C13  S2    111.00  3.000
 IH6  H14   C14  C15   108.60  3.000
 IH6  H14   C14  C13   104.16  3.000
 IH6  C15   C14  C13   113.81  3.000
 IH6  H14   C14  N1    106.60  3.000
 IH6  C15   C14  N1    111.68  3.000
 IH6  C13   C14  N1    111.41  3.000
 IH6  N2    C15  O4    123.29  3.000
 IH6  N2    C15  C14   112.49  3.000
 IH6  O4    C15  C14   124.18  3.000
 IH6  HN2   N2   O5    115.27  3.000
 IH6  HN2   N2   C15   124.18  3.000
 IH6  O5    N2   C15   120.52  3.000
 IH6  HO5   O5   N2    106.09  3.000
 IH6  H163  C16  H162  108.40  3.000
 IH6  H163  C16  H161  107.55  3.000
 IH6  H162  C16  H161  107.44  3.000
 IH6  H163  C16  C13   112.89  3.000
 IH6  H162  C16  C13   110.41  3.000
 IH6  H161  C16  C13   109.96  3.000
 IH6  H173  C17  H172  108.20  3.000
 IH6  H173  C17  H171  108.29  3.000
 IH6  H172  C17  H171  107.36  3.000
 IH6  H173  C17  C13   110.28  3.000
 IH6  H172  C17  C13   109.94  3.000
 IH6  H171  C17  C13   112.64  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 IH6  CONST_01  C8    C7   C6   C5     0.00   0.0  0
 IH6  CONST_02  C8    C9   C10  C5     0.00   0.0  0
 IH6  CONST_03  C9    C10  C5   C6     0.00   0.0  0
 IH6  CONST_04  C9    C8   C7   C6     0.00   0.0  0
 IH6  CONST_05  C10   C5   C6   C7     0.00   0.0  0
 IH6  CONST_06  C10   C9   C8   C7     0.00   0.0  0
 IH6  CONST_07  C7    C6   C5   O1   180.00   0.0  0
 IH6  CONST_08  C9    C10  C5   O1   180.00   0.0  0
 IH6  CONST_09  S1    C8   C7   C6   180.00   0.0  0
 IH6  CONST_10  S1    C8   C9   C10  180.00   0.0  0
 IH6  CONST_11  H7    C7   C6   C5   180.00   0.0  0
 IH6  CONST_12  H9    C9   C10  C5   180.00   0.0  0
 IH6  CONST_13  H10   C10  C5   C6   180.00   0.0  0
 IH6  CONST_14  H6    C6   C7   C8   180.00   0.0  0
 IH6  CONST_15  O5    N2   C15  C14  180.00   0.0  0
 IH6  CONST_16  HN2   N2   C15  C14    0.00   0.0  0
 IH6  CONST_17  O5    N2   C15  O4     0.00   0.0  0
 IH6  Var_01    S2    C12  C11  N1    58.86  30.0  1
 IH6  Var_02    C14   N1   C11  C12  -59.69  30.0  1
 IH6  Var_03    C14   C13  S2   C12   53.90  30.0  1
 IH6  Var_04    N1    S1   C8   C7   102.11  30.0  2
 IH6  Var_05    C11   N1   S1   C8    80.08  30.0  3
 IH6  Var_06    C6    C5   O1   C4   178.11  30.0  2
 IH6  Var_07    H161  C16  C13  S2    64.75  30.0  3
 IH6  Var_08    H171  C17  C13  S2    64.99  30.0  3
 IH6  Var_09    H41   C4   O1   C5    61.34  30.0  1
 IH6  Var_10    O1    C4   C3   C2   166.71  30.0  3
 IH6  Var_11    H11   C1   C2   C3   120.58  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 IH6  chir_01  C14  N1  C13  C15  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 IH6  plan-1  O1   0.020
 IH6  plan-1  C5   0.020
 IH6  plan-1  C6   0.020
 IH6  plan-1  C7   0.020
 IH6  plan-1  C8   0.020
 IH6  plan-1  C9   0.020
 IH6  plan-1  C10  0.020
 IH6  plan-1  S1   0.020
 IH6  plan-1  H6   0.020
 IH6  plan-1  H7   0.020
 IH6  plan-1  H9   0.020
 IH6  plan-1  H10  0.020
 IH6  plan-2  C14  0.020
 IH6  plan-2  C15  0.020
 IH6  plan-2  O4   0.020
 IH6  plan-2  N2   0.020
 IH6  plan-2  O5   0.020
 IH6  plan-2  HN2  0.020

